ID: ALA5316186

Max Phase: Preclinical

Molecular Formula: C21H24N2O10

Molecular Weight: 464.43

Representations

Canonical SMILES:  COc1cc(O)cc(C)c1C(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](n2ccc(=O)n(C)c2=O)O[C@@H]1CO

Standard InChI:  InChI=1S/C21H24N2O10/c1-10-7-12(26)8-13(30-4)16(10)20(28)33-17-14(9-24)32-19(18(17)31-11(2)25)23-6-5-15(27)22(3)21(23)29/h5-8,14,17-19,24,26H,9H2,1-4H3/t14-,17-,18-,19-/m1/s1

Standard InChI Key:  YKYRHNPMRIAMDE-UTRMSSBJSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 464.43

Molecular Weight (Monoisotopic): 464.1431

AlogP: -0.38

#Rotatable Bonds: 6

Polar Surface Area: 155.52

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.66

CX Basic pKa:

CX LogP: 0.80

CX LogD: 0.77

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: 1.26

References

1. Jiao P, Mudur SV, Gloer JB, Wicklow DT..  (2007)  Kipukasins, nucleoside derivatives from Aspergillus versicolor.,  70  (8): [PMID:17608440] [10.1021/np070241l]

Source

Source(1):

• Scientific Literature